[(2E)-3,7-dimethylocta-2,6-dienyl] 1,3-diphenylpyrazole-5-carboxylate

C26H28N2O2 — CID 52920577

IUPAC[(2E)-3,7-dimethylocta-2,6-dienyl] 1,3-diphenylpyrazole-5-carboxylate
SMILESCC(C)=CCC/C(C)=C/COC(=O)c1cc(-c2ccccc2)nn1-c1ccccc1
InChIInChI=1S/C26H28N2O2/c1-20(2)11-10-12-21(3)17-18-30-26(29)25-19-24(22-13-6-4-7-14-22)27-28(25)23-15-8-5-9-16-23/h4-9,11,13-17,19H,10,12,18H2,1-3H3/b21-17+
InChIKeyCUSYZGZRDAJYFS-HEHNFIMWSA-N
MW400.52 g/mol
LogP6.39
Rot. Bonds8

About [(2E)-3,7-dimethylocta-2,6-dienyl] 1,3-diphenylpyrazole-5-carboxylate

[(2E)-3,7-dimethylocta-2,6-dienyl] 1,3-diphenylpyrazole-5-carboxylate (PubChem CID 52920577) has the molecular formula C26H28N2O2 and a molecular weight of 400.52 g/mol. Its IUPAC name is [(2E)-3,7-dimethylocta-2,6-dienyl] 1,3-diphenylpyrazole-5-carboxylate.

Molecular Properties

Compound Name[(2E)-3,7-dimethylocta-2,6-dienyl] 1,3-diphenylpyrazole-5-carboxylate
PubChem CID52920577
Molecular FormulaC26H28N2O2
Molecular Weight400.52 g/mol
Exact Mass400.22
IUPAC Name[(2E)-3,7-dimethylocta-2,6-dienyl] 1,3-diphenylpyrazole-5-carboxylate
SMILESCC(C)=CCC/C(C)=C/COC(=O)c1cc(-c2ccccc2)nn1-c1ccccc1
InChIInChI=1S/C26H28N2O2/c1-20(2)11-10-12-21(3)17-18-30-26(29)25-19-24(22-13-6-4-7-14-22)27-28(25)23-15-8-5-9-16-23/h4-9,11,13-17,19H,10,12,18H2,1-3H3/b21-17+
InChIKeyCUSYZGZRDAJYFS-HEHNFIMWSA-N
XLogP6.39
TPSA44.12 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500400.52
LogP ≤ 56.39
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

Analyze [(2E)-3,7-dimethylocta-2,6-dienyl] 1,3-diphenylpyrazole-5-carboxylate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of [(2E)-3,7-dimethylocta-2,6-dienyl] 1,3-diphenylpyrazole-5-carboxylate?
The IUPAC name of [(2E)-3,7-dimethylocta-2,6-dienyl] 1,3-diphenylpyrazole-5-carboxylate (CID 52920577) is [(2E)-3,7-dimethylocta-2,6-dienyl] 1,3-diphenylpyrazole-5-carboxylate.
What is the SMILES notation for [(2E)-3,7-dimethylocta-2,6-dienyl] 1,3-diphenylpyrazole-5-carboxylate?
The canonical SMILES for [(2E)-3,7-dimethylocta-2,6-dienyl] 1,3-diphenylpyrazole-5-carboxylate is CC(C)=CCC/C(C)=C/COC(=O)c1cc(-c2ccccc2)nn1-c1ccccc1.
What is the InChIKey of [(2E)-3,7-dimethylocta-2,6-dienyl] 1,3-diphenylpyrazole-5-carboxylate?
The InChIKey is CUSYZGZRDAJYFS-HEHNFIMWSA-N. The full InChI is InChI=1S/C26H28N2O2/c1-20(2)11-10-12-21(3)17-18-30-26(29)25-19-24(22-13-6-4-7-14-22)27-28(25)23-15-8-5-9-16-23/h4-9,11,13-17,19H,10,12,18H2,1-3H3/b21-17+.
What are the key properties of [(2E)-3,7-dimethylocta-2,6-dienyl] 1,3-diphenylpyrazole-5-carboxylate?
[(2E)-3,7-dimethylocta-2,6-dienyl] 1,3-diphenylpyrazole-5-carboxylate has a molecular weight of 400.52 g/mol, XLogP of 6.39, 8 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [(2E)-3,7-dimethylocta-2,6-dienyl] 1,3-diphenylpyrazole-5-carboxylate is sourced from PubChem (CID 52920577), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).